Comparison of automated crystallographic model-building pipelines

TY - JOUR

T1 - Comparison of automated crystallographic model-building pipelines

AU - Alharbi, Emad

AU - Bond, Paul S

AU - Calinescu, Radu

AU - Cowtan, Kevin

N1 - © 2019 International Union of Crystallography. Uploaded with permission of the publisher/copyright holder. Further copying may not be permitted; contact the publisher for details

PY - 2019/12/1

Y1 - 2019/12/1

N2 - A comparison of four protein model-building pipelines (ARP/wARP, Buccaneer, PHENIX AutoBuild and SHELXE) was performed using data sets from 202 experimentally phased cases, both with the data as observed and truncated to simulate lower resolutions. All pipelines were run using default parameters. Additionally, an ARP/wARP run was completed using models from Buccaneer. All pipelines achieved nearly complete protein structures and low Rwork/Rfree at resolutions between 1.2 and 1.9 Å, with PHENIX AutoBuild and ARP/wARP producing slightly lower R factors. At lower resolutions, Buccaneer leads to significantly more complete models.

AB - A comparison of four protein model-building pipelines (ARP/wARP, Buccaneer, PHENIX AutoBuild and SHELXE) was performed using data sets from 202 experimentally phased cases, both with the data as observed and truncated to simulate lower resolutions. All pipelines were run using default parameters. Additionally, an ARP/wARP run was completed using models from Buccaneer. All pipelines achieved nearly complete protein structures and low Rwork/Rfree at resolutions between 1.2 and 1.9 Å, with PHENIX AutoBuild and ARP/wARP producing slightly lower R factors. At lower resolutions, Buccaneer leads to significantly more complete models.

U2 - 10.1107/S2059798319014918

DO - 10.1107/S2059798319014918

M3 - Article

C2 - 31793905

SN - 2059-7983

VL - 75

SP - 1119

EP - 1128

JO - Acta crystallographica. Section D, Structural biology

JF - Acta crystallographica. Section D, Structural biology

IS - Pt 12

ER -